4-Methylphenyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-glucopyranoside - ≥98% , CAS No.28244-94-2

CAS: 28244-94-2 Cat. No.: M292034 Molecular Weight: 454.49

GRADE & PURITY ≥98%

Synonyms

4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thioglucopyranoside;

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-Methylphenyl 2, 3, 4, 6-tetra-O-acetyl-b-D-thioglucopyranoside;

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765444
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765444
• Canonical Smiles: CC1=CC=C(C=C1)SC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
• InChIKey: XRFOIRMXQHXTRL-ADAARDCZSA-N
• INCHI: 1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21+/m1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Molecular Weight: 454.49
• Reaxy-Rn: 43559409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43559409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Aryl thioethers Oxanes Monosaccharides Benzene and substituted derivatives Monothioacetals Thioenol ethers Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Aryl thioether - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Monothioacetal - Thioenolether - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 454.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 454.13 Da
• Monoisotopic Mass: 454.13 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1